1-(3-{[(tert-butoxy)carbonyl]amino}propyl)-1H-indole-5-carboxylic acid

• ChemBase ID: 235937
• Molecular Formular: C17H22N2O4
• Molecular Mass: 318.36758
• Monoisotopic Mass: 318.15795719
• SMILES: n1(c2c(cc1)cc(C(=O)O)cc2)CCCNC(=O)OC(C)(C)C
• Canonical SMILES: O=C(OC(C)(C)C)NCCCn1ccc2c1ccc(c2)C(=O)O
• InChI: InChI=1S/C17H22N2O4/c1-17(2,3)23-16(22)18-8-4-9-19-10-7-12-11-13(15(20)21)5-6-14(12)19/h5-7,10-11H,4,8-9H2,1-3H3,(H,18,22)(H,20,21)
• InChIKey: MIXZCVQQJUQKNF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-{[(tert-butoxy)carbonyl]amino}propyl)-1H-indole-5-carboxylic acid
• IUPAC Traditional name: 1-{3-[(tert-butoxycarbonyl)amino]propyl}indole-5-carboxylic acid
• Synonyms: 1-(3-{[(tert-butoxy)carbonyl]amino}propyl)-1H-indole-5-carboxylic acid

Database IDs

• MDL Number: MFCD22196477
• PubChem SID: 164291847
• PubChem CID: 71755604

CALCULATED PROPERTIES

• Acid pKa: 3.978013
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.1777378
• LogD (pH = 7.4): -0.46320504
• Log P: 2.7083402
• Molar Refractivity: 86.9856 cm^3
• Polarizability: 34.488567 Å^3
• Polar Surface Area: 80.56 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 172 - 174°C
• Hydrophobicity(logP): 3.814

Product Information

• Purity: 95%